octadec-6-ynal

C18H32O — CID 87656650

IUPACoctadec-6-ynal
SMILESCCCCCCCCCCCC#CCCCCC=O
InChIInChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-11,14-17H2,1H3
InChIKeyWMIBIEJYLYPEFT-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.67
Rot. Bonds13

About octadec-6-ynal

octadec-6-ynal (PubChem CID 87656650) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is octadec-6-ynal.

Molecular Properties

Compound Nameoctadec-6-ynal
PubChem CID87656650
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Nameoctadec-6-ynal
SMILESCCCCCCCCCCCC#CCCCCC=O
InChIInChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-11,14-17H2,1H3
InChIKeyWMIBIEJYLYPEFT-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

triaconta-14,16-diynal
CID 54246373
tricosa-10,12-diynal
CID 54454154
pentadec-4-ynal
CID 15530597
decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
ruthenium;tridecanal
CID 175429355
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
calcium;hydride;octanal
CID 173446851
acetaldehyde;dodecanal
CID 163903587
hexanal;titanium
CID 87066655

Frequently Asked Questions

What is the IUPAC name of octadec-6-ynal?
The IUPAC name of octadec-6-ynal (CID 87656650) is octadec-6-ynal.
What is the SMILES notation for octadec-6-ynal?
The canonical SMILES for octadec-6-ynal is CCCCCCCCCCCC#CCCCCC=O.
What is the InChIKey of octadec-6-ynal?
The InChIKey is WMIBIEJYLYPEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-11,14-17H2,1H3.
What are the key properties of octadec-6-ynal?
octadec-6-ynal has a molecular weight of 264.45 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-6-ynal is sourced from PubChem (CID 87656650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).